› 5bvo

X-ray diffraction
1.98Å resolution

Fragment-based discovery of potent and selective DDR1/2 inhibitors

Released:
DOI: 10.2210/pdb5bvo/pdb
PDB entry 5bvo coloured by chain, front view.
PDB entry 5bvo coloured by chain, side view.
PDB entry 5bvo coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Murray CW, Berdini V, Buck IM, Carr ME, Cleasby A, Coyle JE, Curry JE, Day JE, Day PJ, Hearn K, Iqbal A, Lee LY, Martins V, Mortenson PN, Munck JM, Page LW, Patel S, Roomans S, Smith K, Tamanini E, Saxty G
ACS Med Chem Lett 6 798-803 (2015)
PMID: 26191369

Function and Biology Details

Reaction catalysed: 
ATP + a [protein]-L-tyrosine = ADP + a [protein]-L-tyrosine phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170636 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Epithelial discoidin domain-containing receptor 1 Chain: A
Molecule details ›
Chain: A
Length: 324 amino acids
Theoretical weight: 36.44 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q08345 (Residues: 595-913; Coverage: 36%)
Gene names: CAK, DDR1, EDDR1, NEP, NTRK4, PTK3A, RTK6, TRKE
Sequence domains: Protein tyrosine and serine/threonine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand IOD 7 x IOD
Ligand 4VE 1 x 4VE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P212121
Unit cell:
a: 61.921Å b: 78.36Å c: 75.732Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.195 0.246
Expression system: Spodoptera frugiperda

Quick links

Citations

6 review citations

Extracellular matrix component signaling in cancer.
Multhaupt et al. (2016)
5 more

2 mentions without citation

Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Murray et al. (2015)
1 more